Table 3 MM/GBSA-based binding energy profile of FabI in complex with top three studied compounds: 21272541, 89795992, 89792657 and triclosan.
Protein–ligand Complexes | ∆EvdW | ∆Eele | ∆Ggas | ∆Gpolar | ∆Gnonpolar | ∆Gsol | ∆Gbind |
|---|---|---|---|---|---|---|---|
Triclosan-FabI | − 45.02 | − 59.23 | − 92.03 | 65.37 | − 6.21 | 59.16 | − 59.02 |
21272541-FabI | − 45.47 | − 60.45 | − 95.87 | 66.25 | − 3.81 | 65.44 | − 61.63 |
89795992− FabI | − 46.68 | − 43.15 | − 87.98 | 60.64 | − 4.39 | 56.25 | − 52.09 |
89792657-FabI | − 34.16 | − 51.21 | − 88.01 | 55.01 | − 8.17 | 46.84 | − 38.29 |
